A novel investigation of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si15.svg"><mml:mrow><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msup><mml:mi mathvariant="normal">C</mml:mi><mml:mn>3</mml:mn></mml:msup><mml:msub><mml:mstyle mathvariant="normal"><mml:mi>Π</mml:mi></mml:mstyle><mml:mi mathvariant="normal">u</mml:mi></mml:msub><mml:mo linebreak="badbreak">−</mml:mo><mml:msup><mml:mi mathvariant="normal">B</mml:mi><

Silva, Ramon S. da; Ventura, Laiz R.; Fellows, C. E.; Ballester, Maikel Y.

doi:10.1016/j.jqsrt.2020.107130

Cited by 17 publications

(2 citation statements)

References 88 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Section: Introductionmentioning

confidence: 99%

“…The analytic representation of potential energy functions for diatomic systems is a fundamental problem in chemical and molecular physics [1][2][3][4][5][6][7][8][9][10]. Diatomic potential energy functions are very useful in the predictions and rationalization of spectroscopic observations [3][4][5][11][12][13]. Such functions can also be used as building blocks in potential energy functions for small poly-atomic systems [14,15] and to calculate thermochemistry data [16].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

New generalized potential energy function for diatomic systems

Araújo¹,

Ballester²

2021

Phys. Scr.

View full text Add to dashboard Cite

A new and flexible function to represent the potential energy interactions of diatomic systems for the whole domain of internuclear separations is proposed. This function is a member of a family of functions containing a product of an exponential and a polynomial. A method for generating the parameters of the new potential as a function of Dunham's parameters is described, without any fitting procedure. Coefficients for 22 selected diatomic systems with elements from the first to the sixth rows, including some ground and excited electronic states, are presented. To quantify the accuracy of the so constructed potential energy functions, the least-squares Z-test method, proposed by Murrell and Sorbie, is used. Furthermore, main spectroscopic parameters are calculated and compared with available data. RECEIVED

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

New generalized potential energy function for diatomic systems

Araújo¹,

Ballester²

2021

Phys. Scr.

View full text Add to dashboard Cite

show abstract

A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history

Araújo

Ballester

2021

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

Interatomic potentials laid at the heart of molecular physics. They are a bridge between the spectroscopic and structural properties of molecular systems. In this paper, a century‐old review from 1920 to 2020, of functional forms used to analytically represent potential energy as a function of interatomic distance for diatomic systems is presented. With such a purpose 50 functions were selected. For all of them, motivation and the main mathematical features are discussed. Our goal is to provide a chronological pathway to the reader, even with little knowledge on the subject, to understand how to calculate each parameter that composes the interatomic potentials, as well as obtain spectroscopic constants from them. Comparative evaluation for the N2, CO, and HeH+ systems in their ground electronic states are also presented.

show abstract

Radiative lifetimes of the doublet states of 107Ag16O: A configuration interaction study

Silva

Ballester

2022

Chemical Physics

View full text Add to dashboard Cite

A novel investigation of the N2(C3Πu−B<

Cited by 17 publications

References 88 publications

New generalized potential energy function for diatomic systems

New generalized potential energy function for diatomic systems

A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history

Radiative lifetimes of the doublet states of 107Ag16O: A configuration interaction study

Contact Info

Product

Resources

About